Kashtiban, Reza J, Burdanova, Maria G, Vasylenko, Andrij 
ORCID: 0000-0002-6933-0628, Wynn, Jamie, Medeiros, Paulo VC, Ramasse, Quentin, Morris, Andrew J, Quigley, David, Lloyd-Hughes, James and Sloan, Jeremy
(2021)
Linear and Helical Cesium Iodide Atomic Chains in Ultranarrow Single-Walled Carbon Nanotubes: Impact on Optical Properties.
ACS NANO, 15 (8).
pp. 13389-13398.
Abstract
One-dimensional (1D) atomic chains of CsI were previously reported in double-walled carbon nanotubes with ∼0.8 nm inner diameter. Here, we demonstrate that, while 1D CsI chains form within narrow ∼0.73 nm diameter single-walled carbon nanotubes (SWCNTs), wider SWCNT tubules (∼0.8-1.1 nm) promote the formation of helical chains of CsI 2 × 1 atoms in cross-section. These CsI helices create complementary oval distortions in encapsulating SWCNTs with highly strained helices formed from strained Cs<sub>2</sub>I<sub>2</sub> parallelogram units in narrow tubes to lower strain Cs<sub>2</sub>I<sub>2</sub> units in wider tubes. The observed structural changes and charge distribution were analyzed by density-functional theory and Bader analysis. CsI chains also produce conformation-selective changes to the electronic structure and optical properties of the encapsulating tubules. The observed defects are an interesting variation from defects commonly observed in alkali halides as these are normally associated with the Schottky and Frenkel type. The energetics of CsI 2 × 1 helix formation in SWCNTs suggests how these could be controllably formed.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | atomic chains, carbon nanotubes, electron microscopy, density functional theory Raman spectroscopy, photoluminescence |
| Divisions: | Faculty of Science and Engineering > School of Physical Sciences |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 08 Dec 2021 15:31 |
| Last Modified: | 18 Jan 2023 21:23 |
| DOI: | 10.1021/acsnano.1c03705 |
| Open Access URL: | https://pubs.acs.org/doi/10.1021/acsnano.1c03705 |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3144976 |
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